Molecule card · MolClass #92821

AZM841

AZM841: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 92821
InChIKey: OFEARPZEWOLQGZ-UHFFFAOYSA-N
Canonical SMILES: [H]n3c(nc2c(NCCCN(C)C(=O)C1CCC1)c(cnc23)Br)c4ccc(cc4)OC
Standard InChI: InChI=1S/C22H26BrN5O2/c1-28(22(29)15-5-3-6-15)12-4-11-24-18-17(23)13-25-21-19(18)26-20(27-21)14-7-9-16(30-2)10-8-14/h7-10,13,15H,3-6,11-12H2,1-2H3,(H2,24,25,26,27)
Stored Murcko scaffold: n1ccc(NCCC[N][CH]C2CCC2)c3nc([nH]c13)-c4ccccc4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.88; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM841